smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@](CO)(Cc1ccccc1F)NCc1cc([O-])ccc1[N+](=O)[O-] ZINC000865716418 1126115733 /nfs/dbraw/zinc/11/57/33/1126115733.db2.gz SMERSZKFUBEIRU-QGZVFWFLSA-N -1 1 334.347 2.523 10 5 EFBEMM Cc1ccc(-c2nc([N-]C(=O)c3cc([N+](=O)[O-])cc(C)n3)n[nH]2)cc1 ZINC001648435824 1092216451 /nfs/dbraw/zinc/21/64/51/1092216451.db2.gz WGHKFCFAEJILDQ-UHFFFAOYSA-N -1 1 338.327 2.644 10 5 EFBEMM O=C(N[C@H]1CC[C@@H](Cc2ccccc2)C1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC001650953835 1093512638 /nfs/dbraw/zinc/51/26/38/1093512638.db2.gz ZAJWZGGILBOHRB-KBPBESRZSA-N -1 1 341.367 2.837 10 5 EFBEMM COc1ccc(NC(=O)c2ccc(C(C)=O)c([O-])c2)cc1[N+](=O)[O-] ZINC001597260566 1094576046 /nfs/dbraw/zinc/57/60/46/1094576046.db2.gz QHVYHBYBICJDQF-UHFFFAOYSA-N -1 1 330.296 2.764 10 5 EFBEMM COc1cnc([C@H]2CCCN2Cc2ccc([N+](=O)[O-])cc2F)[n-]c1=O ZINC001620647670 1099365271 /nfs/dbraw/zinc/36/52/71/1099365271.db2.gz AGCHNZHUIBZFTN-CYBMUJFWSA-N -1 1 348.334 2.575 10 5 EFBEMM Cc1cccc(CO[N-]C(=O)CCC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC001634255265 1100594206 /nfs/dbraw/zinc/59/42/06/1100594206.db2.gz RNQLZRKGYAVQHM-UHFFFAOYSA-N -1 1 343.339 2.509 10 5 EFBEMM Cc1ccc(CNC(=O)c2c(C)nc(C(C)C)[n-]c2=O)cc1[N+](=O)[O-] ZINC001635926721 1100688109 /nfs/dbraw/zinc/68/81/09/1100688109.db2.gz SPQSMZHXDFFPLA-UHFFFAOYSA-N -1 1 344.371 2.761 10 5 EFBEMM CN(C)c1cc(F)c(C(=O)Nc2cccc([O-])c2F)cc1[N+](=O)[O-] ZINC001636435139 1100718475 /nfs/dbraw/zinc/71/84/75/1100718475.db2.gz JMKMHTKTUJMBRJ-UHFFFAOYSA-N -1 1 337.282 2.897 10 5 EFBEMM Cc1ccc([N+](=O)[O-])c(C(=O)NCCc2c(F)cc([O-])cc2F)c1 ZINC001652546068 1101512181 /nfs/dbraw/zinc/51/21/81/1101512181.db2.gz UBQVUPKPBOYSGV-UHFFFAOYSA-N -1 1 336.294 2.860 10 5 EFBEMM O=C(NCCc1ccccc1[N+](=O)[O-])NCc1ccc([O-])c(Cl)c1 ZINC001672328312 1105802250 /nfs/dbraw/zinc/80/22/50/1105802250.db2.gz YNJVKCQJNOWLMT-UHFFFAOYSA-N -1 1 349.774 2.996 10 5 EFBEMM C[C@H]1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)[C@H]1c1ccccc1 ZINC000899374624 1109304236 /nfs/dbraw/zinc/30/42/36/1109304236.db2.gz IUFCKJAOPHTSKB-XHDPSFHLSA-N -1 1 327.340 2.919 10 5 EFBEMM O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000186843789 236039707 /nfs/dbraw/zinc/03/97/07/236039707.db2.gz JPSBOLSHSPDFJY-RKDXNWHRSA-N -1 1 333.266 2.546 10 5 EFBEMM COc1ccc(CN[C@H](C(=O)[O-])c2cccc(F)c2)cc1[N+](=O)[O-] ZINC000426763228 247295727 /nfs/dbraw/zinc/29/57/27/247295727.db2.gz RGUXFYVSMFZWJT-HNNXBMFYSA-N -1 1 334.303 2.658 10 5 EFBEMM Cc1cnc(C(=O)N(Cc2ccccc2[N+](=O)[O-])C2CC2)c([O-])c1 ZINC000427621437 247372003 /nfs/dbraw/zinc/37/20/03/247372003.db2.gz CLGDGJRVLAHHSY-UHFFFAOYSA-N -1 1 327.340 2.809 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C2CCC(F)(F)CC2)s1 ZINC000341465937 141816100 /nfs/dbraw/zinc/81/61/00/141816100.db2.gz WSEKBTDELOCVTA-UHFFFAOYSA-N -1 1 326.346 2.513 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cccc3cc[nH]c32)s1 ZINC000342117399 145065237 /nfs/dbraw/zinc/06/52/37/145065237.db2.gz WMTCKVLAQYARNB-UHFFFAOYSA-N -1 1 337.382 2.616 10 5 EFBEMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(C)CC3)cc1[N+](=O)[O-] ZINC000342429446 145124189 /nfs/dbraw/zinc/12/41/89/145124189.db2.gz KPLXNWZMOBSJQE-UHFFFAOYSA-N -1 1 347.396 2.696 10 5 EFBEMM CS[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(C)(C)C ZINC000343954428 145332426 /nfs/dbraw/zinc/33/24/26/145332426.db2.gz HDRBEIOHVLTJPR-MRVPVSSYSA-N -1 1 338.476 2.712 10 5 EFBEMM Cc1cn2cc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2n1 ZINC000350730244 146084680 /nfs/dbraw/zinc/08/46/80/146084680.db2.gz RGKUTXRSNQRZPC-UHFFFAOYSA-N -1 1 346.368 2.660 10 5 EFBEMM CCC1(CC)[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C[C@@H]1OC ZINC000360142947 148282531 /nfs/dbraw/zinc/28/25/31/148282531.db2.gz YPKLFXBFQXMATL-ZJUUUORDSA-N -1 1 348.446 2.528 10 5 EFBEMM Cc1ccccc1[C@H]1C[C@H](NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C1 ZINC000374111969 151285661 /nfs/dbraw/zinc/28/56/61/151285661.db2.gz GFWOKCFXYNJMHD-AULYBMBSSA-N -1 1 327.340 2.680 10 5 EFBEMM CCN(CC)[C@@H](CNC(=O)c1cccc([O-])c1[N+](=O)[O-])c1ccco1 ZINC000280825159 273371075 /nfs/dbraw/zinc/37/10/75/273371075.db2.gz SCSTZMGNMJPUIV-ZDUSSCGKSA-N -1 1 347.371 2.706 10 5 EFBEMM CCCc1cc([N-]S(=O)(=O)c2cc(C)c(C)cc2[N+](=O)[O-])[nH]n1 ZINC000126498955 293041471 /nfs/dbraw/zinc/04/14/71/293041471.db2.gz PICVJONZYKDITP-UHFFFAOYSA-N -1 1 338.389 2.688 10 5 EFBEMM CC[C@@H]([N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-])c1nccs1 ZINC000159952297 310693308 /nfs/dbraw/zinc/69/33/08/310693308.db2.gz PPKRKBHCKZXOOQ-SNVBAGLBSA-N -1 1 341.414 2.789 10 5 EFBEMM CCCc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)[nH]n1 ZINC000493048740 314223501 /nfs/dbraw/zinc/22/35/01/314223501.db2.gz HXBPMSQHSOAXCR-UHFFFAOYSA-N -1 1 338.389 2.688 10 5 EFBEMM CSc1cc2c(cc1[N-]C(=O)c1ccc([N+](=O)[O-])cn1)OCCO2 ZINC000531627447 317293420 /nfs/dbraw/zinc/29/34/20/317293420.db2.gz MWNIOSMYIPHYMD-UHFFFAOYSA-N -1 1 347.352 2.735 10 5 EFBEMM O=C([N-]c1n[nH]c(-c2ccc(Cl)cc2)n1)c1ccc([N+](=O)[O-])cn1 ZINC000532145138 317361595 /nfs/dbraw/zinc/36/15/95/317361595.db2.gz BGTGTZQHIDIOME-UHFFFAOYSA-N -1 1 344.718 2.681 10 5 EFBEMM O=C(Nc1cc(Br)ccc1[O-])c1ccc([N+](=O)[O-])cn1 ZINC000532145576 317362367 /nfs/dbraw/zinc/36/23/67/317362367.db2.gz NGWOATDBXKHSBI-UHFFFAOYSA-N -1 1 338.117 2.710 10 5 EFBEMM C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCC(n2cc(C(=O)[O-])cn2)CC1 ZINC000568074196 319243811 /nfs/dbraw/zinc/24/38/11/319243811.db2.gz ZNFMQYBLBMNQRE-LBPRGKRZSA-N -1 1 344.371 2.888 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@H]2CCc3ccccc32)s1 ZINC000111349781 473208733 /nfs/dbraw/zinc/20/87/33/473208733.db2.gz FGIWWSDPDWLCGA-LLVKDONJSA-N -1 1 338.410 2.665 10 5 EFBEMM Cc1sc(C(=O)[N-]c2ncn(Cc3ccccc3)n2)cc1[N+](=O)[O-] ZINC000054235866 472070254 /nfs/dbraw/zinc/07/02/54/472070254.db2.gz SCWZEFKPTSFOQI-UHFFFAOYSA-N -1 1 343.368 2.857 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C23CC4CC(CC(C4)C2)C3)s1 ZINC000064240204 472837379 /nfs/dbraw/zinc/83/73/79/472837379.db2.gz YFMHSHCCQLWUBH-UHFFFAOYSA-N -1 1 342.442 2.903 10 5 EFBEMM C[C@@H](CCc1ccccc1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000064240765 472837641 /nfs/dbraw/zinc/83/76/41/472837641.db2.gz HVKXRVQXSJTDKO-NSHDSACASA-N -1 1 340.426 2.956 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cc(C3CCCC3)n[nH]2)s1 ZINC000126815624 473548527 /nfs/dbraw/zinc/54/85/27/473548527.db2.gz IGBKVXLGAZVOKX-UHFFFAOYSA-N -1 1 342.402 2.838 10 5 EFBEMM O=C(N[C@@H](c1ccco1)c1ccccc1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000186798124 473758625 /nfs/dbraw/zinc/75/86/25/473758625.db2.gz NBXFYWMPIQKMHI-OAHLLOKOSA-N -1 1 339.307 2.808 10 5 EFBEMM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C)c1F ZINC000180016839 473777031 /nfs/dbraw/zinc/77/70/31/473777031.db2.gz LYQAABJOKIRABM-UHFFFAOYSA-N -1 1 340.332 2.852 10 5 EFBEMM O=[N+]([O-])c1c([N-]c2cnn(-c3ccncc3)c2)nc2sccn21 ZINC000608909547 480104706 /nfs/dbraw/zinc/10/47/06/480104706.db2.gz WGYYVHPTTSQMPH-UHFFFAOYSA-N -1 1 327.329 2.628 10 5 EFBEMM O=C([N-]c1nc(-c2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl ZINC000608866796 480101382 /nfs/dbraw/zinc/10/13/82/480101382.db2.gz AOEBWEMEVDCQQT-UHFFFAOYSA-N -1 1 344.714 2.972 10 5 EFBEMM Cc1ccc(-c2cc(C(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)[nH]n2)o1 ZINC000183909564 474445666 /nfs/dbraw/zinc/44/56/66/474445666.db2.gz WLPJPACNSNLHGF-UHFFFAOYSA-N -1 1 328.284 2.844 10 5 EFBEMM Cc1ncc([N+](=O)[O-])cc1C(=O)Nc1ccc(-c2cc(=O)[nH][n-]2)cc1 ZINC000339121074 474946621 /nfs/dbraw/zinc/94/66/21/474946621.db2.gz PTXKGVJOEHJLDC-UHFFFAOYSA-N -1 1 339.311 2.646 10 5 EFBEMM CC(C)CCc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)n[nH]1 ZINC000345699205 475376895 /nfs/dbraw/zinc/37/68/95/475376895.db2.gz VCTBTUXCLNHQLE-UHFFFAOYSA-N -1 1 344.418 2.769 10 5 EFBEMM O=c1cc(/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc2nc[n-]n21 ZINC000339955774 475640097 /nfs/dbraw/zinc/64/00/97/475640097.db2.gz FFLVYXGUIGSLJV-UTCJRWHESA-N -1 1 349.306 2.756 10 5 EFBEMM O=C(N[C@H]1CCc2cc(Cl)ccc21)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000303034743 476216732 /nfs/dbraw/zinc/21/67/32/476216732.db2.gz USKQXAOARJULNW-ZDUSSCGKSA-N -1 1 333.731 2.766 10 5 EFBEMM C[C@@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1ccc2ncsc2c1 ZINC000362501612 476286064 /nfs/dbraw/zinc/28/60/64/476286064.db2.gz GZDYXPUJPXQYBG-MRVPVSSYSA-N -1 1 344.352 2.796 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCC(F)(F)C2)s1 ZINC000362918740 476481596 /nfs/dbraw/zinc/48/15/96/476481596.db2.gz PIUVVATUYOQSRY-ZETCQYMHSA-N -1 1 326.346 2.513 10 5 EFBEMM Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc2c(c1)N(C)CC2 ZINC000354203814 476500342 /nfs/dbraw/zinc/50/03/42/476500342.db2.gz AUESFDYFUBQQMU-UHFFFAOYSA-N -1 1 347.396 2.696 10 5 EFBEMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CC[C@H](c2cccc(Cl)c2)C1 ZINC000452150842 476856990 /nfs/dbraw/zinc/85/69/90/476856990.db2.gz YGFUMWMKZALIIJ-NSHDSACASA-N -1 1 347.758 2.979 10 5 EFBEMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CC(Cc2ccccc2Cl)C1 ZINC000371134819 477143907 /nfs/dbraw/zinc/14/39/07/477143907.db2.gz VMXQZEQCNYCTDC-UHFFFAOYSA-N -1 1 347.758 2.664 10 5 EFBEMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H]2CCCCC2(F)F)s1 ZINC000451642356 478138156 /nfs/dbraw/zinc/13/81/56/478138156.db2.gz QAIAMNGALIWYJY-QMMMGPOBSA-N -1 1 340.373 2.760 10 5 EFBEMM C[C@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C1CCC(F)(F)CC1 ZINC000594423715 478376404 /nfs/dbraw/zinc/37/64/04/478376404.db2.gz ZUXNZPWNGDLVPX-QMMMGPOBSA-N -1 1 329.303 2.639 10 5 EFBEMM O=C([O-])[C@@H]1C[C@H](C(F)(F)F)CN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000594734308 478520502 /nfs/dbraw/zinc/52/05/02/478520502.db2.gz WGOOAFUOOORKIH-MNOVXSKESA-N -1 1 332.278 2.680 10 5 EFBEMM CC(C)[C@H]([N-]S(=O)(=O)c1ncccc1[N+](=O)[O-])c1ccccc1 ZINC000594745471 478527917 /nfs/dbraw/zinc/52/79/17/478527917.db2.gz RNFUYTBVSJNHDC-AWEZNQCLSA-N -1 1 335.385 2.665 10 5 EFBEMM Cc1cc(C)cc([C@@H](C)[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])c1 ZINC000594753371 478531597 /nfs/dbraw/zinc/53/15/97/478531597.db2.gz ACTFVLRSZAVFFY-GFCCVEGCSA-N -1 1 335.385 2.646 10 5 EFBEMM CC(C)c1cccc(C[N-]S(=O)(=O)c2ncccc2[N+](=O)[O-])c1 ZINC000594768149 478535736 /nfs/dbraw/zinc/53/57/36/478535736.db2.gz TVAMWXPYRNZYAH-UHFFFAOYSA-N -1 1 335.385 2.592 10 5 EFBEMM CC(C)(C)O[C@@H]1C[C@@H](NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C12CCC2 ZINC000598296652 478750208 /nfs/dbraw/zinc/75/02/08/478750208.db2.gz NSLDVDUKSIPXMZ-CHWSQXEVSA-N -1 1 349.387 2.552 10 5 EFBEMM CO[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C1CCCCC1 ZINC000595376683 478754441 /nfs/dbraw/zinc/75/44/41/478754441.db2.gz LIFINYZPDOEKHK-LLVKDONJSA-N -1 1 348.446 2.530 10 5 EFBEMM Cc1cccc2c1CCC[C@H]2NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000598479822 478848568 /nfs/dbraw/zinc/84/85/68/478848568.db2.gz UVHUCGQYQWKERE-CQSZACIVSA-N -1 1 327.340 2.811 10 5 EFBEMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@@]12C[C@@H]1CCCC2 ZINC000601502714 478854361 /nfs/dbraw/zinc/85/43/61/478854361.db2.gz WWCQAKKVWCWOLS-ZANVPECISA-N -1 1 330.793 2.859 10 5 EFBEMM Cc1c([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)[nH]nc1C(C)C ZINC000592384951 478877632 /nfs/dbraw/zinc/87/76/32/478877632.db2.gz 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GTTWFIRNEBCVQA-UHFFFAOYSA-N -1 1 343.368 2.795 10 5 EFBEMM O=C(Cc1ccc([O-])c(Cl)c1)NCCNc1ccc([N+](=O)[O-])cc1 ZINC001290823476 1321964457 /nfs/dbraw/zinc/96/44/57/1321964457.db2.gz OLHMAFNGVDGBKJ-UHFFFAOYSA-N -1 1 349.774 2.725 10 5 EFBEMM CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(=O)c1ccc([O-])cc1 ZINC001292085328 1322035750 /nfs/dbraw/zinc/03/57/50/1322035750.db2.gz PRWUXOCLIIELQF-UHFFFAOYSA-N -1 1 342.351 2.920 10 5 EFBEMM O=C(c1ccc([O-])cn1)N1CCC[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC001298141300 1323451915 /nfs/dbraw/zinc/45/19/15/1323451915.db2.gz HPACDYHBGFCMGF-CYBMUJFWSA-N -1 1 327.340 2.715 10 5 EFBEMM O=C(NCCc1cc2ccccc2s1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC001306852055 1324725241 /nfs/dbraw/zinc/72/52/41/1324725241.db2.gz QBEHLSZEFTZITA-UHFFFAOYSA-N -1 1 343.364 2.883 10 5 EFBEMM O=C(Nc1nc2c(c(=O)[n-]1)CCCC2)c1cccc(Cl)c1[N+](=O)[O-] ZINC001460816275 1396259863 /nfs/dbraw/zinc/25/98/63/1396259863.db2.gz KXBLKLIXKCPFAQ-UHFFFAOYSA-N -1 1 348.746 2.875 10 5 EFBEMM 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